GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-84-lig 3o-tbubrettphos-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/797
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H49O2P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1699.66178566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1136 -2.9892 -0.1373 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6811 -206.6259 -220.9915 5.8178 1.5500 -1.6657

JOB |

Energies

Energy Value Units
SCF Done: -1699.66178566 Eh
Zero-point correction 0.713482 Eh
Thermal correction to Energy 0.754648 Eh
Thermal correction to Enthalpy 0.755592 Eh
Thermal correction to Gibbs Free Energy 0.642856 Eh
Sum of electronic and zero-point Energies -1698.948303 Eh
Sum of electronic and thermal Energies -1698.907137 Eh
Sum of electronic and thermal Enthalpies -1698.906193 Eh
Sum of electronic and thermal Free Energies -1699.018929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1136 -2.9892 -0.1373 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6810 -206.6260 -220.9915 5.8179 1.5501 -1.6657

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